5-cyanoethylthio-3,4'-dimethyl-5'-iodo-2,2'-bithiophene | 474761-16-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 双噻吩和低聚噻吩
• 英文名称: 5-cyanoethylthio-3,4'-dimethyl-5'-iodo-2,2'-bithiophene
• CAS: 474761-16-5
• 化学式: C₁₃H₁₂INS₃
• 分子量: 405.347
• InChiKey: QYJLVPJYKJFVCG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  18.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  23.79
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  5-cyanoethylthio-3,4'-dimethyl-5'-iodo-2,2'-bithiophene 在 正丁基锂 、 四丁基氟化铵 作用下， 以 四氢呋喃 、 Petroleum ether 为溶剂， 反应 13.0h， 生成 4-Methyl-5-[3-methyl-5-[3-methyl-5-[[4-methyl-5-[4-methyl-5-[4-methyl-2-(4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-5-yl]thiophen-2-yl]thiophen-2-yl]disulfanyl]thiophen-2-yl]thiophen-2-yl]-2-(4-methyl-1,3-thiazol-5-yl)-1,3-thiazole
  参考文献：
  名称：

  Molecular Diodes Based on Conjugated Diblock Co-oligomers

  摘要：

  This report describes synthesis and characterization of a molecular diode based upon a diblock conjugated oligomer system. This system consists of two conjugated blocks with opposite electronic demand. The molecular structure exhibits a built-in electronic asymmetry, much like a semiconductor p-n junction. Electrical measurements by scanning tunneling spectroscopy (STS) clearly revealed a pronounced rectifying effect. Definitive proof for the molecular nature of the rectifying effect in this conjugated diblock molecule is provided by control experiments with a structurally similar reference compound.

  DOI：

  10.1021/ja026808w
• 作为产物：
  描述：

  5'-trimethylsilyl-3,4'-dimethyl-2,2'-dithiophene 在 N-碘代丁二酰亚胺 、 正丁基锂 、 三氟乙酸 作用下， 以 四氢呋喃 、 二氯甲烷 、 氯仿 、 溶剂黄146 、 Petroleum ether 为溶剂， 反应 6.75h， 生成 5-cyanoethylthio-3,4'-dimethyl-5'-iodo-2,2'-bithiophene
  参考文献：
  名称：

  Molecular Diodes Based on Conjugated Diblock Co-oligomers

  摘要：

  This report describes synthesis and characterization of a molecular diode based upon a diblock conjugated oligomer system. This system consists of two conjugated blocks with opposite electronic demand. The molecular structure exhibits a built-in electronic asymmetry, much like a semiconductor p-n junction. Electrical measurements by scanning tunneling spectroscopy (STS) clearly revealed a pronounced rectifying effect. Definitive proof for the molecular nature of the rectifying effect in this conjugated diblock molecule is provided by control experiments with a structurally similar reference compound.

  DOI：

  10.1021/ja026808w